Journal of Chemical Physics, 0021-9606

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  1. Semiclassical calculations of collision line broadening in Raman spectra of N-2 and CO mixtures

    Afzelius, M., Per-Erik Bengtsson & Bonamy, J., 2004, In : Journal of Chemical Physics. 120, 18, p. 8616-8623

    Research output: Contribution to journalArticle

  2. The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations

    Ahlund, J., Nilson, K., Schiessling, J., Kjeldgaard, L., Berner, S., Martensson, N., Puglia, C., Brena, B., Nyberg, M. & Luo, Y., 2006, In : Journal of Chemical Physics. 125, 3

    Research output: Contribution to journalArticle

  3. On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.

    Aidas, K., Mo̸gelho̸j, A., Elna J K Nilsson, Johnson, M. S., Mikkelsen, K. V., Christiansen, O., Pär Söderhjelm & Kongsted, J., 2008, In : Journal of Chemical Physics. 128, 19, p. 194503-1-194503-15

    Research output: Contribution to journalArticle

  4. Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing

    Ajitha, D., Wierzbowska, M., Lindh, R. & Per-Åke Malmqvist, 2004, In : Journal of Chemical Physics. 121, 12, p. 5761-5766

    Research output: Contribution to journalArticle

  5. Electronic structure of a vapor-deposited metal-free phthalocyanine thin film

    Alfredsson, Y., Brena, B., Nilson, K., Ahlund, J., Kjeldgaard, L., Nyberg, M., Luo, Y., Mårtensson, N., Sandell, A., Puglia, C. & Siegbahn, H., 2005, In : Journal of Chemical Physics. 122, 21

    Research output: Contribution to journalArticle

  6. Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics

    Allum, F., Burt, M., Amini, K., Boll, R., Köckert, H., Olshin, P. K., Bari, S., Bomme, C., Brauße, F., Cunha de Miranda, B., Düsterer, S., Erk, B., Géléoc, M., Geneaux, R., Gentleman, A. S., Goldsztejn, G., Guillemin, R., Holland, D. M. P., Ismail, I., Johnsson, P. & 30 othersJournel, L., Küpper, J., Lahl, J., Lee, J. W. L., Maclot, S., Mackenzie, S. R., Manschwetus, B., Mereshchenko, A. S., Mason, R., Palaudoux, J., Piancastelli, M. N., Penent, F., Rompotis, D., Rouzée, A., Ruchon, T., Rudenko, A., Savelyev, E., Simon, M., Schirmel, N., Stapelfeldt, H., Techert, S., Travnikova, O., Trippel, S., Underwood, J. G., Vallance, C., Wiese, J., Ziaee, F., Brouard, M., Marchenko, T. & Rolles, D., 2018 Nov 28, In : Journal of Chemical Physics. 149, 20, p. 204313

    Research output: Contribution to journalArticle

  7. Diffusion of two particles with a finite interaction potential in one dimension

    Tobias Ambjörnsson & Silbey, R. J., 2008 Oct 28, In : The Journal of chemical physics. 129, 16, p. 165103

    Research output: Contribution to journalArticle

  8. Single-file dynamics with different diffusion constants

    Tobias Ambjörnsson, Lizana, L., Lomholt, M. A. & Silbey, R. J., 2008 Nov 14, In : The Journal of chemical physics. 129, 18, 185106.

    Research output: Contribution to journalArticle

  9. Charged polymer membrane translocation

    T. Ambjörnsson, Apell, S. P., Konkoli, Z., Di Marzio, E. A. & Kasianowicz, J. J., 2002 Aug 22, In : The Journal of chemical physics. 117, 8, p. 4063-4073

    Research output: Contribution to journalArticle

  10. Nature of polarized excitons

    T. Ambjörnsson & Apell, S. P., 2001 Feb 22, In : The Journal of chemical physics. 114, 8, p. 3365-3372

    Research output: Contribution to journalArticle

  11. Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera

    Amini, K., Boll, R., Lauer, A., Burt, M., Lee, J. W. L., Christensen, L., Brauβe, F., Mullins, T., Savelyev, E., Ablikim, U., Berrah, N., Bomme, C., Düsterer, S., Erk, B., Höppner, H., Johnsson, P., Kierspel, T., Krecinic, F., Küpper, J., Müller, M. & 16 othersMüller, E., Redlin, H., Rouzée, A., Schirmel, N., Thøgersen, J., Techert, S., Toleikis, S., Treusch, R., Trippel, S., Ulmer, A., Wiese, J., Vallance, C., Rudenko, A., Stapelfeldt, H., Brouard, M. & Rolles, D., 2017 Jul 7, In : Journal of Chemical Physics. 147, 1, 013933.

    Research output: Contribution to journalArticle

  12. Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.

    Andersen, J., Heimdal, J., Mahler, D. W., Nelander, B. & Wugt Larsen, R., 2014, In : Journal of Chemical Physics. 140, 9, 091103.

    Research output: Contribution to journalArticle

  13. Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes.

    Andersen, J., Heimdal, J. & Wugt Larsen, R., 2015, In : Journal of Chemical Physics. 143, 22, 224315.

    Research output: Contribution to journalArticle

  14. Competition between weak OH·π and CH·O hydrogen bonds: THz spectroscopy of the C2H2 - H2O and C2H4 - H2O complexes

    Andersen, J., Heimdal, J., Nelander, B. & Wugt Larsen, R., 2017 May 21, In : Journal of Chemical Physics. 146, 19, 194302.

    Research output: Contribution to journalArticle

  15. The electronic structure of free aluminum clusters: Metallicity and plasmons

    Andersson, T., Zhang, C., Maxim Tchaplyguine, Svensson, S., Martensson, N. & Bjorneholm, O., 2012, In : Journal of Chemical Physics. 136, 20

    Research output: Contribution to journalArticle

  16. Plasmon single- and multi-quantum excitation in free metal clusters as seen by photoelectron spectroscopy.

    Andersson, T., Zhang, C., Aldana Rosso, Bradeanu, I., Legendre, S., Canton, S., Maxim Tchaplyguine, Gunnar Öhrwall, Stacey Ristinmaa Sörensen, Svensson, S., Mårtensson, N. & Björneholm, O., 2011, In : Journal of Chemical Physics. 134, 9, 094511.

    Research output: Contribution to journalArticle

  17. Surface-induced C–O bond anharmonicity of methoxy adsorbed on Cu(100): Experiments and density-functional theory calculations

    Andersson, M. P., Blomquist, J. & Per Uvdal, 2005, In : Journal of Chemical Physics. 123, 22, p. 224714-1-224714-5

    Research output: Contribution to journalArticle

  18. Study of water dynamics and distances in paramagnetic solids by variable-temperature two-dimensional H-2 NMR spectroscopy

    Antonijevic, S. & Persson Sunde, E., 2007, In : Journal of Chemical Physics. 126, 1

    Research output: Contribution to journalArticle

  19. Systematic truncation of the virtual space in multiconfigurational perturbation theory

    Aquilante, F., Todorova, T. K., Gagliardi, L., Pedersen, T. & Roos, B., 2009, In : Journal of Chemical Physics. 131, 3

    Research output: Contribution to journalArticle

  20. Fast noniterative orbital localization for large molecules

    Aquilante, F., Pedersen, T., Sanchez de Meras, A. & Koch, H., 2006, In : Journal of Chemical Physics. 125, 17

    Research output: Contribution to journalArticle

  21. A theoretical investigation of valence and Rydberg electronic states of acrolein

    Aquilante, F., Barone, V. & Roos, B., 2003, In : Journal of Chemical Physics. 119, 23, p. 12323-12334

    Research output: Contribution to journalArticle

  22. Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

    Aquilante, F., Gagliardi, L., Pedersen, T. & Lindh, R., 2009, In : Journal of Chemical Physics. 130, 15

    Research output: Contribution to journalArticle

  23. Accurate ab initio density fitting for multiconfigurational self-consistent field methods.

    Aquilante, F., Pedersen, T., Lindh, R., Roos, B., Sánchez de Merás, A. & Koch, H., 2008, In : Journal of Chemical Physics. 129, 2, p. 024113-1-024113-8

    Research output: Contribution to journalArticle

  24. Unbiased auxiliary basis sets for accurate two-electron integral approximations

    Aquilante, F., Lindh, R. & Pedersen, T., 2007, In : Journal of Chemical Physics. 127, 11

    Research output: Contribution to journalArticle

  25. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

    Aquilante, F., Pedersen, T. & Lindh, R., 2007, In : Journal of Chemical Physics. 126, 19

    Research output: Contribution to journalArticle

  26. Analytic derivatives for the Cholesky representation of the two-electron integrals.

    Aquilante, F., Lindh, R. & Pedersen, T., 2008, In : Journal of Chemical Physics. 129, 3, p. 034106-1-034106-7

    Research output: Contribution to journalArticle

  27. Nanosecond and femtosecond probing of the dynamics of the UV-photodissociation of perfluoroethyliodide C2F5I

    Baklanov, A. V., Bogdanchikov, G. A., Aldener, M., Sassenberg, U. & Persson, A., 2001, In : Journal of Chemical Physics. 115, 24, p. 11157-11165

    Research output: Contribution to journalArticle

  28. Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

    Banchio, A. J., Heinen, M., Peter Holmqvist & Nägele, G., 2018 Apr 7, In : Journal of Chemical Physics. 148, 13, 134902.

    Research output: Contribution to journalArticle

  29. The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission

    Baraldi, A., Veselli, E., Bianchettin, L., Comelli, G., Lizzit, S., Petaccia, L., Gironcoli, S., Locatelli, A., Onur Mentes, T., Aballe, L., Weissenrieder, J. & Andersen, J. N., 2007, In : Journal of Chemical Physics. 127, 164702.

    Research output: Contribution to journalArticle

  30. Potential surfaces and delocalization of excitons in dimers

    Beenken, W., Dahlbom, M., Kjellberg, P. & Tönu Pullerits, 2002, In : Journal of Chemical Physics. 117, 12, p. 5810-5820

    Research output: Contribution to journalArticle

  31. Excitonic coupling in polythiophenes: Comparison of different calculation methods

    Beenken, W. & Tönu Pullerits, 2004, In : Journal of Chemical Physics. 120, 5, p. 2490-2495

    Research output: Contribution to journalArticle

  32. Two size regimes of methanol clusters produced by adiabatic expansion

    Bergersen, H., Abu-samha, M., Lindblad, A., Marinho, R. R. T., Ohrwall, G., Maxim Tchaplyguine, Borve, K. J., Svensson, S. & Bjorneholm, O., 2006, In : Journal of Chemical Physics. 125, 18

    Research output: Contribution to journalArticle

  33. Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region

    Berholts, M., Myllynen, H., Kooser, K., Itälä, E., Granroth, S., Levola, H., Laksman, J., Oghbaiee, S., Oostenrijk, B., Nõmmiste, E. & Kukk, E., 2017 Nov 21, In : Journal of Chemical Physics. 147, 19, 194302.

    Research output: Contribution to journalArticle

  34. Experimental investigation of the Rb-85(2) a (3)Sigma(+)(u) triplet ground state: Multiparameter Morse long range potential analysis

    Beser, B., Sovkov, V. B., Bai, J., Ahmed, E. H., Tsai, C. C., Xie, F., Li, L., Ivanov, V. S. & Lyyra, M., 2009, In : Journal of Chemical Physics. 131, 9

    Research output: Contribution to journalArticle

  35. Equilibrium simulation of trp-cage in the presence of protein crowders.

    Bille, A., Linse, B., Mohanty, S. & Anders Irbäck, 2015, In : Journal of Chemical Physics. 143, 17, 175102.

    Research output: Contribution to journalArticle

  36. Peptide folding in the presence of interacting protein crowders

    Bille, A., Mohanty, S. & Anders Irbäck, 2016 May 7, In : Journal of Chemical Physics. 144, 17, 175105.

    Research output: Contribution to journalArticle

  37. Direct measurement of S-branch N(2)-H(2) Raman linewidths using time-resolved pure rotational coherent anti-Stokes Raman spectroscopy.

    Bohlin, A., Nordström, E., Patterson, B. D., Per-Erik Bengtsson & Kliewer, C. J., 2012, In : Journal of Chemical Physics. 137, 7, 074302.

    Research output: Contribution to journalArticle

  38. Charge transfer between the Au(111) surface and adsorbed C-60: Resonant photoemission and new core-hole decay channels

    Britton, A. J., Rienzo, A., O'Shea, J. N. & Karina Schulte, 2010, In : Journal of Chemical Physics. 133, 9

    Research output: Contribution to journalArticle

  39. Coherence and population dynamics of chlorophyll excitations in FCP complex: Two-dimensional spectroscopy study.

    Butkus, V., Gelzinis, A., Augulis, R., Gall, A., Büchel, C., Robert, B., Donatas Zigmantas, Valkunas, L. & Abramavicius, D., 2015, In : Journal of Chemical Physics. 142, 21, 212414.

    Research output: Contribution to journalArticle

  40. Study of the dissociation of nitrous oxide following resonant excitation of the nitrogen and oxygen K-shells.

    Céolin, D., Travnikova, O., Bao, Z., Piancastelli, M. N., Tanaka, T., Hoshino, M., Kato, H., Tanaka, H., Harries, J. R., Tamenori, Y., Prümper, C., Lischke, T., Liu, X-J. & Ueda, K., 2008, In : Journal of Chemical Physics. 128, 2, p. 024306-9 pp

    Research output: Contribution to journalArticle

  41. Acceptor switching and axial rotation of the water dimer in matrices, observed by infrared spectroscopy.

    Ceponkus, J., Per Uvdal & Nelander, B., 2010, In : Journal of Chemical Physics. 133, 7, 074301.

    Research output: Contribution to journalArticle

  42. On the structure of the matrix isolated water trimer.

    Ceponkus, J., Per Uvdal & Nelander, B., 2011, In : Journal of Chemical Physics. 134, 6, 064309.

    Research output: Contribution to journalArticle

  43. The coupling between translation and rotation for monomeric water in noble gas matrices.

    Ceponkus, J., Per Uvdal & Nelander, B., 2013, In : Journal of Chemical Physics. 138, 24, 244305.

    Research output: Contribution to journalArticle

  44. Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations.

    Ceponkus, J., Per Uvdal & Nelander, B., 2008, In : Journal of Chemical Physics. 129, 19, 194306.

    Research output: Contribution to journalArticle

  45. A simple model for the water o-H-2 complex

    Ceponkus, J. & Nelander, B., 2006, In : Journal of Chemical Physics. 124, 2

    Research output: Contribution to journalArticle

  46. Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

    Chang, Z. & Bertil Halle, 2016 Jul 21, In : Journal of Chemical Physics. 145, 3, 034202.

    Research output: Contribution to journalArticle

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